N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 665912
• 分子式: C29H30ClN3O4
• 平均质量: 520.0192
• 单一同位素质量: 519.19248414
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCCC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N1CCCC1)Cl)Cc1ccco1)OC
• InChI: InChI=1S/C29H30ClN3O4/c1-35-24-9-10-27(36-2)21(15-24)16-28(34)33(19-25-6-5-13-37-25)18-22-14-20-7-8-23(30)17-26(20)31-29(22)32-11-3-4-12-32/h5-10,13-15,17H,3-4,11-12,16,18-19H2,1-2H3
• InChIKey: MCUWBLXYWVXACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2621846
• LogD (pH = 7.4): 5.314541
• Log P: 5.3152523
• 摩尔折射率: 144.5329 cm^3
• 极化性: 56.229347 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.69
• LOG S: -6.01
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7